N-cyclopentyl-N-(3-phenylprop-2-yn-1-yl)-3-(pyrimidin-2-yloxy)benzamide

• ChemBase编号: 548034
• 分子式: C25H23N3O2
• 平均质量: 397.46902
• 单一同位素质量: 397.17902699
• SMILES: C(=O)(N(C1CCCC1)CC#Cc1ccccc1)c1cc(Oc2ncccn2)ccc1
• Canonical SMILES: O=C(N(C1CCCC1)CC#Cc1ccccc1)c1cccc(c1)Oc1ncccn1
• InChI: InChI=1S/C25H23N3O2/c29-24(21-12-6-15-23(19-21)30-25-26-16-8-17-27-25)28(22-13-4-5-14-22)18-7-11-20-9-2-1-3-10-20/h1-3,6,8-10,12,15-17,19,22H,4-5,13-14,18H2
• InChIKey: GSWUWJXTVDWTGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-N-(3-phenylprop-2-yn-1-yl)-3-(pyrimidin-2-yloxy)benzamide
• IUPAC传统名: N-cyclopentyl-N-(3-phenylprop-2-yn-1-yl)-3-(pyrimidin-2-yloxy)benzamide
• 别名: N-cyclopentyl-N-(3-phenylprop-2-yn-1-yl)-3-(pyrimidin-2-yloxy)benzamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 5.0798187
• LogD (pH = 7.4): 5.07982
• Log P: 5.07982
• 摩尔折射率: 114.4386 cm^3
• 极化性: 44.19853 Å^3
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.44
• LOG S: -5.04
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 7